longtext: 4CG3-pdb

content
HEADER    HYDROLASE                               20-NOV-13   4CG3
TITLE     STRUCTURAL AND FUNCTIONAL STUDIES ON A THERMOSTABLE POLYETHYLENE
TITLE    2 THEREPHTALATE DEGRADING HYDROLASE FROM THERMOBIFIDA FUSCA
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: CUTINASE;
COMPND   3 CHAIN: A;
COMPND   4 EC: 3.1.1.74;
COMPND   5 ENGINEERED: YES
SOURCE    MOL_ID: 1;
SOURCE   2 ORGANISM_SCIENTIFIC: THERMOBIFIDA FUSCA;
SOURCE   3 ORGANISM_TAXID: 2021;
SOURCE   4 STRAIN: KW3;
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS    HYDROLASE, PET DEGRADATION, ALPHA-BETA- FOLD
EXPDTA    X-RAY DIFFRACTION
NUMMDL    77
AUTHOR    C.ROTH,R.WEI,T.OESER,J.THEN,C.FOELLNER,W.ZIMMERMANN,N.STRAETER
REVDAT   1   25-JUN-14 4CG3    0
JRNL        AUTH   C.ROTH,R.WEI,T.OESER,J.THEN,C.FOLLNER,W.ZIMMERMANN,N.STRATER
JRNL        TITL   STRUCTURAL AND FUNCTIONAL STUDIES ON A THERMOSTABLE
JRNL        TITL 2 POLYETHYLENE TEREPHTHALATE DEGRADING HYDROLASE FROM
JRNL        TITL 3 THERMOBIFIDA FUSCA.
JRNL        REF    APPL.MICROBIOL.BIOTECHNOL.                 2014
JRNL        REFN                   ESSN 1432-0614
JRNL        PMID   24728714
JRNL        DOI    10.1007/S00253-014-5672-0
REMARK   2
REMARK   2 RESOLUTION.    1.55 ANGSTROMS.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER
REMARK   3               : ZWART
REMARK   3
REMARK   3    REFINEMENT TARGET : ML
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.55
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 23.122
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.24
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.93
REMARK   3   NUMBER OF REFLECTIONS             : 36710
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.1202
REMARK   3   R VALUE            (WORKING SET) : 0.1173
REMARK   3   FREE R VALUE                     : 0.1492
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 8.9
REMARK   3   FREE R VALUE TEST SET COUNT      : 3279
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE
REMARK   3     1 23.1247 -  4.3984    0.99     1524   150  0.1223 0.1271
REMARK   3     2  4.3984 -  3.4950    1.00     1519   127  0.1069 0.1350
REMARK   3     3  3.4950 -  3.0544    1.00     1431   166  0.1202 0.1527
REMARK   3     4  3.0544 -  2.7756    1.00     1478   137  0.1241 0.1500
REMARK   3     5  2.7756 -  2.5769    1.00     1453   151  0.1137 0.1434
REMARK   3     6  2.5769 -  2.4252    1.00     1441   140  0.1029 0.1174
REMARK   3     7  2.4252 -  2.3038    1.00     1482   129  0.1021 0.1388
REMARK   3     8  2.3038 -  2.2036    1.00     1442   161  0.0995 0.1364
REMARK   3     9  2.2036 -  2.1189    1.00     1455   147  0.0976 0.1422
REMARK   3    10  2.1189 -  2.0458    1.00     1449   144  0.1009 0.1384
REMARK   3    11  2.0458 -  1.9819    1.00     1429   144  0.1000 0.1460
REMARK   3    12  1.9819 -  1.9252    1.00     1425   163  0.1014 0.1574
REMARK   3    13  1.9252 -  1.8746    1.00     1464   126  0.1113 0.1384
REMARK   3    14  1.8746 -  1.8289    1.00     1460   146  0.1193 0.1638
REMARK   3    15  1.8289 -  1.7873    1.00     1439   127  0.1314 0.1670
REMARK   3    16  1.7873 -  1.7493    1.00     1429   138  0.1419 0.1723
REMARK   3    17  1.7493 -  1.7143    1.00     1461   134  0.1446 0.2002
REMARK   3    18  1.7143 -  1.6820    1.00     1450   154  0.1504 0.1927
REMARK   3    19  1.6820 -  1.6519    1.00     1439   142  0.1503 0.2091
REMARK   3    20  1.6519 -  1.6239    1.00     1423   145  0.1575 0.2032
REMARK   3    21  1.6239 -  1.5978    1.00     1466   131  0.1565 0.2078
REMARK   3    22  1.5978 -  1.5732    1.00     1421   133  0.1805 0.2174
REMARK   3    23  1.5732 -  1.5500    1.00     1451   144  0.1935 0.2583
REMARK   3
REMARK   3  BULK SOLVENT MODELLING.
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL
REMARK   3   SOLVENT RADIUS     : 1.00
REMARK   3   SHRINKAGE RADIUS   : 0.80
REMARK   3   K_SOL              : NULL
REMARK   3   B_SOL              : NULL
REMARK   3
REMARK   3  ERROR ESTIMATES.
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.11
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 13.59
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : 16
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 17.1
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : NULL
REMARK   3    B22 (A**2) : NULL
REMARK   3    B33 (A**2) : NULL
REMARK   3    B12 (A**2) : NULL
REMARK   3    B13 (A**2) : NULL
REMARK   3    B23 (A**2) : NULL
REMARK   3
REMARK   3  TWINNING INFORMATION.
REMARK   3   FRACTION: NULL
REMARK   3   OPERATOR: NULL
REMARK   3
REMARK   3  DEVIATIONS FROM IDEAL VALUES.
REMARK   3                 RMSD          COUNT
REMARK   3   BOND      :   NULL           NULL
REMARK   3   ANGLE     :   NULL           NULL
REMARK   3   CHIRALITY :   NULL           NULL
REMARK   3   PLANARITY :   NULL           NULL
REMARK   3   DIHEDRAL  :   NULL           NULL
REMARK   3
REMARK   3  TLS DETAILS
REMARK   3   NUMBER OF TLS GROUPS  : NULL
REMARK   3
REMARK   3  NCS DETAILS
REMARK   3   NUMBER OF NCS GROUPS : NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: REFINED USING PHENIX.ENSEMBLE REFINEMENT
REMARK   4
REMARK   4 4CG3 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 02-DEC-13.
REMARK 100 THE PDBE ID CODE IS EBI-59014.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION
REMARK 200  DATE OF DATA COLLECTION        : NULL
REMARK 200  TEMPERATURE           (KELVIN) : 100
REMARK 200  PH                             : NULL
REMARK 200  NUMBER OF CRYSTALS USED        : NULL
REMARK 200
REMARK 200  SYNCHROTRON              (Y/N) : N
REMARK 200  RADIATION SOURCE               : ROTATING ANODE
REMARK 200  BEAMLINE                       : NULL
REMARK 200  X-RAY GENERATOR MODEL          : BRUKER MICROSTAR
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.541
REMARK 200  MONOCHROMATOR                  : NULL
REMARK 200  OPTICS                         : NULL
REMARK 200
REMARK 200  DETECTOR TYPE                  : NULL
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS
REMARK 200  DATA SCALING SOFTWARE          : XDS
REMARK 200
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 36710
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.55
REMARK 200  RESOLUTION RANGE LOW       (A) : 23.00
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.55
REMARK 200
REMARK 200 OVERALL.
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0
REMARK 200  DATA REDUNDANCY                : 3.8
REMARK 200  R MERGE                    (I) : 0.10
REMARK 200  R SYM                      (I) : NULL
REMARK 200   FOR THE DATA SET  : 7.60
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.55
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.58
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.7
REMARK 200  R MERGE FOR SHELL          (I) : 0.59
REMARK 200  R SYM FOR SHELL            (I) : NULL
REMARK 200   FOR SHELL         : 2.40
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: MOLREP
REMARK 200 STARTING MODEL: PDB ENTRY 1JFR
REMARK 200
REMARK 200 REMARK: NONE
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS   (%): 45.2
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.2
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 41
REMARK 290
REMARK 290      SYMOP   SYMMETRY
REMARK 290     NNNMMM   OPERATOR
REMARK 290       1555   X,Y,Z
REMARK 290       2555   -X+1/2,-Y+1/2,Z+1/2
REMARK 290       3555   -Y,X+1/2,Z+1/4
REMARK 290       4555   Y+1/2,-X,Z+3/4
REMARK 290       5555   X+1/2,Y+1/2,Z+1/2
REMARK 290       6555   -X,-Y,Z
REMARK 290       7555   -Y+1/2,X,Z+3/4
REMARK 290       8555   Y,-X+1/2,Z+1/4
REMARK 290
REMARK 290     WHERE NNN -> OPERATOR NUMBER
REMARK 290           MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       58.95000
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000       58.95000
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       18.22000
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000        0.00000
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       58.95000
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        9.11000
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       58.95000
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       27.33000
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       58.95000
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       58.95000
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       18.22000
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000        0.00000
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000        0.00000
REMARK 290   SMTRY1   7  0.000000 -1.000000  0.000000       58.95000
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY3   7  0.000000  0.000000  1.000000       27.33000
REMARK 290   SMTRY1   8  0.000000  1.000000  0.000000        0.00000
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000       58.95000
REMARK 290   SMTRY3   8  0.000000  0.000000  1.000000        9.11000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000
REMARK 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465
REMARK 465   M RES C SSSEQI
REMARK 465   1 MET A   -30
REMARK 465   1 LYS A   -29
REMARK 465   1 TYR A   -28
REMARK 465   1 LEU A   -27
REMARK 465   1 LEU A   -26
REMARK 465   1 PRO A   -25
REMARK 465   1 THR A   -24
REMARK 465   1 ALA A   -23
REMARK 465   1 ALA A   -22
REMARK 465   1 ALA A   -21
REMARK 465   1 GLY A   -20
REMARK 465   1 LEU A   -19
REMARK 465   1 LEU A   -18
REMARK 465   1 LEU A   -17
REMARK 465   1 LEU A   -16
REMARK 465   1 ALA A   -15
REMARK 465   1 ALA A   -14
REMARK 465   1 GLN A   -13
REMARK 465   1 PRO A   -12
REMARK 465   1 ALA A   -11
REMARK 465   1 MET A   -10
REMARK 465   1 ALA A    -9
REMARK 465   1 MET A    -8
REMARK 465   1 ASP A    -7
REMARK 465   1 ILE A    -6
REMARK 465   1 GLY A    -5
REMARK 465   1 ILE A    -4
REMARK 465   1 ASN A    -3
REMARK 465   1 SER A    -2
REMARK 465   1 ASP A    -1
REMARK 465   1 PRO A     0
REMARK 465   1 ASN A   264
REMARK 465   1 SER A   265
REMARK 465   1 SER A   266
REMARK 465   1 SER A   267
REMARK 465   1 VAL A   268
REMARK 465   1 ASP A   269
REMARK 465   1 LYS A   270
REMARK 465   1 LEU A   271
REMARK 465   1 ALA A   272
REMARK 465   1 ALA A   273
REMARK 465   1 ALA A   274
REMARK 465   1 LEU A   275
REMARK 465   1 GLU A   276
REMARK 465   1 HIS A   277
REMARK 465   1 HIS A   278
REMARK 465   1 HIS A   279
REMARK 465   1 HIS A   280
REMARK 465   1 HIS A   281
REMARK 465   1 HIS A   282
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE
REMARK 500   OG   SER A   121     O    HOH A  1196              2.13
REMARK 500   OG   SER A   130     O    HOH A  1105              2.13
REMARK 500   O    PHE A   209     N    ILE A   213              2.08
REMARK 500   O    PHE A   209     H    ILE A   213              1.50
REMARK 500   O    LEU A   248     N    VAL A   252              2.15
REMARK 500   O    LEU A   248     H    VAL A   252              1.45
REMARK 500   O    HOH A  1167     O    HOH A  1179              2.13
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.
REMARK 500
REMARK 500 DISTANCE CUTOFF:
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS
REMARK 500
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE
REMARK 500   O    HOH A  1121     O    HOH A  1151     7554     1.97
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION
REMARK 500  1 GLU A  26   CG    GLU A  26   CD      0.090
REMARK 500  2 ARG A  31   CB    ARG A  31   CG      0.176
REMARK 500  2 ASP A  94   CB    ASP A  94   CG      0.139
REMARK 500  2 MET A 127   CB    MET A 127   CG     -0.267
REMARK 500  2 MET A 127   CG    MET A 127   SD     -0.173
REMARK 500  4 MET A 127   CB    MET A 127   CG      0.208
REMARK 500  5 MET A 127   CB    MET A 127   CG      0.237
REMARK 500  5 GLU A 253   CB    GLU A 253   CG      0.144
REMARK 500  7 VAL A  54   CB    VAL A  54   CG1    -0.128
REMARK 500  8 ASP A  85   CB    ASP A  85   CG     -0.135
REMARK 500 10 MET A 131   CG    MET A 131   SD     -0.176
REMARK 500 11 GLU A   5   CB    GLU A   5   CG      0.153
REMARK 500 11 GLU A   5   CG    GLU A   5   CD      0.105
REMARK 500 11 MET A 127   CB    MET A 127   CG      0.252
REMARK 500 14 MET A 127   CG    MET A 127   SD     -0.158
REMARK 500 14 MET A 131   CB    MET A 131   CG      0.378
REMARK 500 15 MET A 131   CB    MET A 131   CG      0.211
REMARK 500 16 ARG A 138   CG    ARG A 138   CD     -0.169
REMARK 500 17 MET A 131   CG    MET A 131   SD      0.173
REMARK 500 18 ALA A  53   CA    ALA A  53   CB     -0.131
REMARK 500 20 SER A 117   CB    SER A 117   OG     -0.097
REMARK 500 20 MET A 131   CB    MET A 131   CG      0.483
REMARK 500 20 MET A 131   CG    MET A 131   SD      0.163
REMARK 500 21 ARG A 116   CB    ARG A 116   CG     -0.206
REMARK 500 23 GLU A  26   CB    GLU A  26   CG      0.121
REMARK 500 24 GLU A  26   CB    GLU A  26   CG      0.132
REMARK 500 24 GLU A  26   CG    GLU A  26   CD      0.094
REMARK 500 24 ASN A  48   CB    ASN A  48   CG      0.155
REMARK 500 25 ASN A  48   CB    ASN A  48   CG      0.151
REMARK 500 27 GLU A  72   CB    GLU A  72   CG      0.131
REMARK 500 27 MET A 107   CG    MET A 107   SD      0.180
REMARK 500 29 TYR A  43   CB    TYR A  43   CG     -0.098
REMARK 500 29 TYR A  43   CD1   TYR A  43   CE1    -0.096
REMARK 500 30 ARG A  46   CB    ARG A  46   CG     -0.180
REMARK 500 30 SER A 122   CB    SER A 122   OG     -0.093
REMARK 500 37 VAL A 115   CB    VAL A 115   CG1    -0.188
REMARK 500 39 ASN A  28   CB    ASN A  28   CG      0.203
REMARK 500 39 ARG A  73   CB    ARG A  73   CG     -0.172
REMARK 500 39 GLU A 254   CG    GLU A 254   CD      0.090
REMARK 500 40 GLU A  98   CB    GLU A  98   CG     -0.117
REMARK 500 40 ARG A 143   C     ARG A 143   O       0.128
REMARK 500 41 GLU A  72   CG    GLU A  72   CD      0.093
REMARK 500 41 ARG A 143   C     ARG A 143   O       0.137
REMARK 500 43 ARG A 110   CB    ARG A 110   CG      0.169
REMARK 500 43 ARG A 110   CG    ARG A 110   CD      0.227
REMARK 500 44 PRO A 144   CA    PRO A 144   C      -0.169
REMARK 500 46 ARG A  31   CB    ARG A  31   CG      0.182
REMARK 500 48 ASN A  48   CB    ASN A  48   CG      0.157
REMARK 500 48 TYR A 262   CB    TYR A 262   CG      0.112
REMARK 500 49 ARG A  31   CB    ARG A  31   CG      0.179
REMARK 500
REMARK 500 THIS ENTRY HAS      75 BOND DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3
REMARK 500  1 ARG A  31   NE  -  CZ  -  NH1 ANGL. DEV. =   5.4 DEGREES
REMARK 500  1 ARG A  31   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.0 DEGREES
REMARK 500  1 THR A  63   CB  -  CA  -  C   ANGL. DEV. = -17.5 DEGREES
REMARK 500  1 ASP A  94   CB  -  CG  -  OD1 ANGL. DEV. =  10.5 DEGREES
REMARK 500  1 ASP A  94   CB  -  CG  -  OD2 ANGL. DEV. =  -7.2 DEGREES
REMARK 500  1 MET A 127   CG  -  SD  -  CE  ANGL. DEV. = -11.7 DEGREES
REMARK 500  1 PRO A 214   C   -  N   -  CA  ANGL. DEV. =  15.7 DEGREES
REMARK 500  1 PRO A 214   C   -  N   -  CD  ANGL. DEV. = -12.7 DEGREES
REMARK 500  1 PRO A 214   N   -  CA  -  C   ANGL. DEV. =  18.2 DEGREES
REMARK 500  1 ASN A 215   N   -  CA  -  C   ANGL. DEV. =  17.8 DEGREES
REMARK 500  1 GLY A 243   N   -  CA  -  C   ANGL. DEV. = -15.5 DEGREES
REMARK 500  2 SER A  25   N   -  CA  -  CB  ANGL. DEV. =   9.3 DEGREES
REMARK 500  2 ARG A  31   NE  -  CZ  -  NH1 ANGL. DEV. =   3.8 DEGREES
REMARK 500  2 ARG A  31   NE  -  CZ  -  NH2 ANGL. DEV. =  -4.4 DEGREES
REMARK 500  2 GLY A  62   N   -  CA  -  C   ANGL. DEV. =  19.1 DEGREES
REMARK 500  2 ASP A  94   CB  -  CG  -  OD1 ANGL. DEV. =   6.4 DEGREES
REMARK 500  2 MET A 127   CB  -  CA  -  C   ANGL. DEV. = -15.4 DEGREES
REMARK 500  2 MET A 127   CG  -  SD  -  CE  ANGL. DEV. = -17.4 DEGREES
REMARK 500  2 PRO A 214   C   -  N   -  CA  ANGL. DEV. =  22.2 DEGREES
REMARK 500  2 PRO A 214   C   -  N   -  CD  ANGL. DEV. = -20.3 DEGREES
REMARK 500  2 PRO A 214   CB  -  CA  -  C   ANGL. DEV. = -14.9 DEGREES
REMARK 500  2 GLY A 243   N   -  CA  -  C   ANGL. DEV. = -23.5 DEGREES
REMARK 500  2 PRO A 263   C   -  N   -  CA  ANGL. DEV. =  16.2 DEGREES
REMARK 500  2 PRO A 263   C   -  N   -  CD  ANGL. DEV. = -14.0 DEGREES
REMARK 500  3 MET A 127   CG  -  SD  -  CE  ANGL. DEV. = -22.1 DEGREES
REMARK 500  3 GLY A 243   N   -  CA  -  C   ANGL. DEV. = -22.0 DEGREES
REMARK 500  4 ASP A  12   CB  -  CG  -  OD2 ANGL. DEV. =   9.3 DEGREES
REMARK 500  4 SER A  66   CB  -  CA  -  C   ANGL. DEV. = -13.3 DEGREES
REMARK 500  4 MET A 107   CB  -  CG  -  SD  ANGL. DEV. = -26.0 DEGREES
REMARK 500  4 MET A 107   CG  -  SD  -  CE  ANGL. DEV. = -15.0 DEGREES
REMARK 500  4 MET A 127   CG  -  SD  -  CE  ANGL. DEV. = -26.8 DEGREES
REMARK 500  4 PRO A 244   C   -  N   -  CA  ANGL. DEV. =  18.9 DEGREES
REMARK 500  4 PRO A 244   CA  -  N   -  CD  ANGL. DEV. =  -9.0 DEGREES
REMARK 500  4 GLY A 247   N   -  CA  -  C   ANGL. DEV. =  15.2 DEGREES
REMARK 500  4 LEU A 248   N   -  CA  -  C   ANGL. DEV. = -20.2 DEGREES
REMARK 500  4 PRO A 263   C   -  N   -  CA  ANGL. DEV. =  10.1 DEGREES
REMARK 500  5 ARG A  46   NE  -  CZ  -  NH1 ANGL. DEV. =   3.3 DEGREES
REMARK 500  5 MET A 127   CA  -  CB  -  CG  ANGL. DEV. =  11.5 DEGREES
REMARK 500  5 MET A 127   CG  -  SD  -  CE  ANGL. DEV. = -12.4 DEGREES
REMARK 500  5 PRO A 244   C   -  N   -  CA  ANGL. DEV. =  54.4 DEGREES
REMARK 500  5 PRO A 244   C   -  N   -  CD  ANGL. DEV. = -52.8 DEGREES
REMARK 500  6 THR A  11   N   -  CA  -  C   ANGL. DEV. =  16.6 DEGREES
REMARK 500  6 ARG A  46   CG  -  CD  -  NE  ANGL. DEV. =  13.1 DEGREES
REMARK 500  6 ARG A  46   NE  -  CZ  -  NH1 ANGL. DEV. =   3.9 DEGREES
REMARK 500  6 MET A 127   CB  -  CG  -  SD  ANGL. DEV. = -30.3 DEGREES
REMARK 500  6 PRO A 244   C   -  N   -  CA  ANGL. DEV. =  56.9 DEGREES
REMARK 500  6 PRO A 244   C   -  N   -  CD  ANGL. DEV. = -56.7 DEGREES
REMARK 500  6 ARG A 245   N   -  CA  -  C   ANGL. DEV. = -18.1 DEGREES
REMARK 500  7 ASP A  12   CB  -  CG  -  OD2 ANGL. DEV. =   6.8 DEGREES
REMARK 500  7 MET A 127   CG  -  SD  -  CE  ANGL. DEV. = -12.3 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS     375 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500  M RES CSSEQI        PSI       PHI
REMARK 500  1 LEU A  14      -50.42    136.53
REMARK 500  1 THR A  61     -157.08     49.06
REMARK 500  1 THR A  63      166.41    153.53
REMARK 500  1 GLU A  64      -62.20    -18.14
REMARK 500  1 SER A 130     -124.59     71.48
REMARK 500  1 THR A 153       59.72     37.35
REMARK 500  1 ALA A 179       73.29   -117.84
REMARK 500  1 HIS A 184      -85.15   -115.27
REMARK 500  1 ASN A 215      -90.22    167.78
REMARK 500  1 PRO A 244      -71.02    -91.46
REMARK 500  1 ASP A 246     -173.87     73.28
REMARK 500  1 LEU A 248      133.02    146.88
REMARK 500  1 PHE A 249       94.86    -64.74
REMARK 500  1 PHE A 261       58.92     73.65
REMARK 500  2 ASN A   2       89.16     63.89
REMARK 500  2 THR A  11      -98.15   -128.60
REMARK 500  2 ASP A  12      -40.84   -157.10
REMARK 500  2 THR A  61      151.25     78.09
REMARK 500  2 GLU A  64      -29.51    -36.40
REMARK 500  2 SER A 130     -123.08     69.96
REMARK 500  2 THR A 153       58.38     36.45
REMARK 500  2 ALA A 179       71.11   -117.75
REMARK 500  2 HIS A 184      -82.84   -122.03
REMARK 500  2 ILE A 213       73.35   -166.26
REMARK 500  2 THR A 234      -46.37    -22.65
REMARK 500  2 PRO A 244      -76.20    -37.21
REMARK 500  2 ARG A 245       29.81   -152.61
REMARK 500  2 ASP A 246      145.57     90.29
REMARK 500  2 GLU A 251      -12.42   -145.50
REMARK 500  2 PHE A 261       73.16     62.57
REMARK 500  3 ASN A   2      109.97     13.72
REMARK 500  3 THR A  11      -97.36   -126.29
REMARK 500  3 ASN A  49      177.46    174.74
REMARK 500  3 THR A  61     -118.59     68.69
REMARK 500  3 THR A  63      154.98    105.34
REMARK 500  3 SER A 130     -125.45     72.28
REMARK 500  3 ASP A 176       99.86    -45.37
REMARK 500  3 HIS A 184      -83.47   -122.92
REMARK 500  3 THR A 234      -60.28    -15.10
REMARK 500  3 PRO A 244      -88.99    -16.74
REMARK 500  3 ARG A 245       45.75   -104.42
REMARK 500  3 ASP A 246      173.15     62.96
REMARK 500  3 LEU A 248     -165.45   -128.02
REMARK 500  3 PHE A 249      174.14    179.75
REMARK 500  3 GLU A 251       13.26   -142.20
REMARK 500  3 PHE A 261       49.78     80.47
REMARK 500  3 TYR A 262       77.38     26.70
REMARK 500  4 THR A  11      -80.11   -115.26
REMARK 500  4 ASP A  12      -63.50    177.56
REMARK 500  4 ASN A  48      105.48    -24.61
REMARK 500
REMARK 500 THIS ENTRY HAS    1085 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS
REMARK 500
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.
REMARK 500                                 MODEL     OMEGA
REMARK 500 ALA A   13     LEU A   14          1      -117.14
REMARK 500 THR A   63     GLU A   64          1       142.52
REMARK 500 PRO A  214     ASN A  215          1       109.62
REMARK 500 GLY A  247     LEU A  248          1       149.42
REMARK 500 GLY A  250     GLU A  251          1       139.42
REMARK 500 ARG A  245     ASP A  246          2       146.95
REMARK 500 TYR A  262     PRO A  263          2      -149.10
REMARK 500 THR A   11     ASP A   12          3       133.66
REMARK 500 PRO A  244     ARG A  245          3       146.77
REMARK 500 GLY A  247     LEU A  248          3       140.53
REMARK 500 GLU A  251     VAL A  252          3       145.77
REMARK 500 TYR A  262     PRO A  263          3      -135.48
REMARK 500 TYR A   60     THR A   61          4      -145.90
REMARK 500 GLY A   62     THR A   63          4      -118.75
REMARK 500 ALA A  206     THR A  207          4      -146.35
REMARK 500 ARG A  245     ASP A  246          4      -138.93
REMARK 500 GLY A  247     LEU A  248          4       123.22
REMARK 500 ALA A   17     ARG A   18          5       140.81
REMARK 500 TYR A   60     THR A   61          5      -129.07
REMARK 500 THR A   61     GLY A   62          5      -141.26
REMARK 500 GLY A   62     THR A   63          5      -104.19
REMARK 500 GLY A  243     PRO A  244          5      -146.90
REMARK 500 ARG A  245     ASP A  246          5      -136.39
REMARK 500 ASP A  246     GLY A  247          5      -138.76
REMARK 500 GLY A  247     LEU A  248          5       138.30
REMARK 500 GLU A  253     GLU A  254          5       126.66
REMARK 500 ALA A   17     ARG A   18          6       143.03
REMARK 500 TYR A   60     THR A   61          6      -145.99
REMARK 500 GLY A   62     THR A   63          6       -66.18
REMARK 500 ALA A  125     VAL A  126          6      -143.82
REMARK 500 GLY A  243     PRO A  244          6       140.46
REMARK 500 ARG A  245     ASP A  246          6      -146.76
REMARK 500 LEU A  248     PHE A  249          6      -146.92
REMARK 500 PHE A  249     GLY A  250          6      -124.80
REMARK 500 GLY A  243     PRO A  244          7      -117.84
REMARK 500 GLY A  247     LEU A  248          7       140.84
REMARK 500 LEU A  248     PHE A  249          7      -148.19
REMARK 500 GLY A  243     PRO A  244          8      -124.13
REMARK 500 ARG A  245     ASP A  246          8      -127.48
REMARK 500 ALA A   17     ARG A   18          9       137.70
REMARK 500 PRO A  244     ARG A  245          9       138.32
REMARK 500 PHE A  261     TYR A  262          9       148.10
REMARK 500 GLY A  247     LEU A  248         10       146.62
REMARK 500 LEU A  248     PHE A  249         10       146.25
REMARK 500 GLY A  243     PRO A  244         11      -147.53
REMARK 500 PRO A  244     ARG A  245         11       147.48
REMARK 500 GLY A  243     PRO A  244         12      -139.34
REMARK 500 PRO A  244     ARG A  245         12      -143.97
REMARK 500 ARG A  245     ASP A  246         12       145.79
REMARK 500 ASP A  246     GLY A  247         12      -147.71
REMARK 500
REMARK 500 THIS ENTRY HAS     232 NON-CIS, NON-TRANS OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY
REMARK 500
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 500 I=INSERTION CODE).
REMARK 500
REMARK 500  M RES CSSEQI        ANGLE
REMARK 500  6 GLY A  62        -14.81
REMARK 500 43 PRO A 144        -12.69
REMARK 500 46 GLN A 142        -14.34
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CHIRAL CENTERS
REMARK 500
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE
REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)
REMARK 500
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS
REMARK 500  1 ASN A 215        17.2      L          L   OUTSIDE RANGE
REMARK 500  4 THR A  11        25.0      L          L   OUTSIDE RANGE
REMARK 500  4 ASP A 246        24.8      L          L   OUTSIDE RANGE
REMARK 500  5 THR A  63        24.9      L          L   OUTSIDE RANGE
REMARK 500  5 ILE A  67        21.4      L          L   OUTSIDE RANGE
REMARK 500  5 ASP A 246        22.1      L          L   OUTSIDE RANGE
REMARK 500  6 THR A  11        23.9      L          L   OUTSIDE RANGE
REMARK 500  8 THR A 183        23.4      L          L   OUTSIDE RANGE
REMARK 500 10 TYR A 262        19.6      L          L   OUTSIDE RANGE
REMARK 500 11 TYR A 262        24.3      L          L   OUTSIDE RANGE
REMARK 500 14 ASN A 105        19.1      L          L   OUTSIDE RANGE
REMARK 500 15 GLU A  98        24.9      L          L   OUTSIDE RANGE
REMARK 500 15 GLU A 253        24.2      L          L   OUTSIDE RANGE
REMARK 500 22 ILE A 213        24.5      L          L   OUTSIDE RANGE
REMARK 500 23 ASP A 145        23.8      L          L   OUTSIDE RANGE
REMARK 500 26 ARG A 245        24.5      L          L   OUTSIDE RANGE
REMARK 500 26 PHE A 261        22.2      L          L   OUTSIDE RANGE
REMARK 500 27 PHE A 249        24.1      L          L   OUTSIDE RANGE
REMARK 500 27 TYR A 262        20.7      L          L   OUTSIDE RANGE
REMARK 500 28 ASN A 215        21.9      L          L   OUTSIDE RANGE
REMARK 500 28 TYR A 262        24.7      L          L   OUTSIDE RANGE
REMARK 500 29 ASN A 215        16.5      L          L   OUTSIDE RANGE
REMARK 500 30 PHE A 249        17.9      L          L   OUTSIDE RANGE
REMARK 500 30 TYR A 262        22.1      L          L   OUTSIDE RANGE
REMARK 500 31 PHE A 249        22.5      L          L   OUTSIDE RANGE
REMARK 500 31 TYR A 262        24.5      L          L   OUTSIDE RANGE
REMARK 500 32 ARG A 245        22.4      L          L   OUTSIDE RANGE
REMARK 500 33 ARG A 245        22.6      L          L   OUTSIDE RANGE
REMARK 500 34 PHE A 261        23.6      L          L   OUTSIDE RANGE
REMARK 500 35 ILE A  67        23.4      L          L   OUTSIDE RANGE
REMARK 500 35 ARG A 245        24.8      L          L   OUTSIDE RANGE
REMARK 500 35 PHE A 249        24.0      L          L   OUTSIDE RANGE
REMARK 500 37 ARG A  73        22.3      L          L   OUTSIDE RANGE
REMARK 500 37 PHE A 249        24.1      L          L   OUTSIDE RANGE
REMARK 500 38 ARG A  73        21.1      L          L   OUTSIDE RANGE
REMARK 500 40 PHE A 249        23.7      L          L   OUTSIDE RANGE
REMARK 500 41 ASN A 109        23.4      L          L   OUTSIDE RANGE
REMARK 500 41 ARG A 143        20.0      L          L   OUTSIDE RANGE
REMARK 500 42 ASN A 109        15.7      L          L   OUTSIDE RANGE
REMARK 500 43 ASN A 109        24.5      L          L   OUTSIDE RANGE
REMARK 500 43 ARG A 143        22.8      L          L   OUTSIDE RANGE
REMARK 500 43 ASN A 215        22.2      L          L   OUTSIDE RANGE
REMARK 500 43 LEU A 248        22.5      L          L   OUTSIDE RANGE
REMARK 500 44 ASN A 109        15.6      L          L   OUTSIDE RANGE
REMARK 500 44 TYR A 262        21.7      L          L   OUTSIDE RANGE
REMARK 500 46 ASN A  28        21.4      L          L   OUTSIDE RANGE
REMARK 500 46 ASN A 215        24.5      L          L   OUTSIDE RANGE
REMARK 500 47 ASN A  28        21.6      L          L   OUTSIDE RANGE
REMARK 500 47 ARG A 143        24.3      L          L   OUTSIDE RANGE
REMARK 500 47 THR A 183        24.5      L          L   OUTSIDE RANGE
REMARK 500
REMARK 500 THIS ENTRY HAS      88 CHIRALITY DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A1001
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 4CG1   RELATED DB: PDB
REMARK 900  STRUCTURAL AND FUNCTIONAL STUDIES ON A THERMOSTABLE
REMARK 900  POLYETHYLENE TEREPHTHALATE DEGRADING HYDROLASE FROM
REMARK 900  THERMOBIFIDA FUSCA
REMARK 900 RELATED ID: 4CG2   RELATED DB: PDB
REMARK 900  STRUCTURAL AND FUNCTIONAL STUDIES ON A THERMOSTABLE
REMARK 900  POLYETHYLENE TEREPHTHALATE DEGRADING HYDROLASE FROM
REMARK 900  THERMOBIFIDA FUSCA
DBREF  4CG3 A    1   261  UNP    E5BBQ3   E5BBQ3_THEFU     1    261
SEQADV 4CG3 MET A  -30  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 LYS A  -29  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 TYR A  -28  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 LEU A  -27  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 LEU A  -26  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 PRO A  -25  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 THR A  -24  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ALA A  -23  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ALA A  -22  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ALA A  -21  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 GLY A  -20  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 LEU A  -19  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 LEU A  -18  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 LEU A  -17  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 LEU A  -16  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ALA A  -15  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ALA A  -14  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 GLN A  -13  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 PRO A  -12  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ALA A  -11  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 MET A  -10  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ALA A   -9  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 MET A   -8  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ASP A   -7  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ILE A   -6  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 GLY A   -5  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ILE A   -4  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ASN A   -3  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 SER A   -2  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ASP A   -1  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 PRO A    0  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 TYR A  262  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 PRO A  263  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ASN A  264  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 SER A  265  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 SER A  266  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 SER A  267  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 VAL A  268  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ASP A  269  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 LYS A  270  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 LEU A  271  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ALA A  272  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ALA A  273  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 ALA A  274  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 LEU A  275  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 GLU A  276  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 HIS A  277  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 HIS A  278  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 HIS A  279  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 HIS A  280  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 HIS A  281  UNP  E5BBQ3              EXPRESSION TAG
SEQADV 4CG3 HIS A  282  UNP  E5BBQ3              EXPRESSION TAG
SEQRES   1 A  313  MET LYS TYR LEU LEU PRO THR ALA ALA ALA GLY LEU LEU
SEQRES   2 A  313  LEU LEU ALA ALA GLN PRO ALA MET ALA MET ASP ILE GLY
SEQRES   3 A  313  ILE ASN SER ASP PRO ALA ASN PRO TYR GLU ARG GLY PRO
SEQRES   4 A  313  ASN PRO THR ASP ALA LEU LEU GLU ALA ARG SER GLY PRO
SEQRES   5 A  313  PHE SER VAL SER GLU GLU ASN VAL SER ARG LEU SER ALA
SEQRES   6 A  313  SER GLY PHE GLY GLY GLY THR ILE TYR TYR PRO ARG GLU
SEQRES   7 A  313  ASN ASN THR TYR GLY ALA VAL ALA ILE SER PRO GLY TYR
SEQRES   8 A  313  THR GLY THR GLU ALA SER ILE ALA TRP LEU GLY GLU ARG
SEQRES   9 A  313  ILE ALA SER HIS GLY PHE VAL VAL ILE THR ILE ASP THR
SEQRES  10 A  313  ILE THR THR LEU ASP GLN PRO ASP SER ARG ALA GLU GLN
SEQRES  11 A  313  LEU ASN ALA ALA LEU ASN HIS MET ILE ASN ARG ALA SER
SEQRES  12 A  313  SER THR VAL ARG SER ARG ILE ASP SER SER ARG LEU ALA
SEQRES  13 A  313  VAL MET GLY HIS SER MET GLY GLY GLY GLY SER LEU ARG
SEQRES  14 A  313  LEU ALA SER GLN ARG PRO ASP LEU LYS ALA ALA ILE PRO
SEQRES  15 A  313  LEU THR PRO TRP HIS LEU ASN LYS ASN TRP SER SER VAL
SEQRES  16 A  313  THR VAL PRO THR LEU ILE ILE GLY ALA ASP LEU ASP THR
SEQRES  17 A  313  ILE ALA PRO VAL ALA THR HIS ALA LYS PRO PHE TYR ASN
SEQRES  18 A  313  SER LEU PRO SER SER ILE SER LYS ALA TYR LEU GLU LEU
SEQRES  19 A  313  ASP GLY ALA THR HIS PHE ALA PRO ASN ILE PRO ASN LYS
SEQRES  20 A  313  ILE ILE GLY LYS TYR SER VAL ALA TRP LEU LYS ARG PHE
SEQRES  21 A  313  VAL ASP ASN ASP THR ARG TYR THR GLN PHE LEU CYS PRO
SEQRES  22 A  313  GLY PRO ARG ASP GLY LEU PHE GLY GLU VAL GLU GLU TYR
SEQRES  23 A  313  ARG SER THR CYS PRO PHE TYR PRO ASN SER SER SER VAL
SEQRES  24 A  313  ASP LYS LEU ALA ALA ALA LEU GLU HIS HIS HIS HIS HIS
SEQRES  25 A  313  HIS
HET    SO4  A1001       5
HETNAM     SO4 SULFATE ION
FORMUL   2  SO4    O4 S 2-
FORMUL   3  HOH   *99(H2 O)
HELIX    1   1 THR A   63  SER A   76  1                                  14
HELIX    2   2 GLN A   92  ARG A  110  1                                  19
HELIX    3   3 SER A  112  SER A  117  1                                   6
HELIX    4   4 SER A  130  SER A  141  1                                  12
HELIX    5   5 HIS A  184  LEU A  192  1                                   9
HELIX    6   6 ASN A  215  ASP A  231  1                                  17
HELIX    7   7 ASP A  233  ARG A  235  5                                   3
HELIX    8   8 TYR A  236  CYS A  241  1                                   6
SHEET    1  AA 6 VAL A  24  VAL A  29  0
SHEET    2  AA 6 GLY A  40  PRO A  45 -1  O  GLY A  40   N  VAL A  29
SHEET    3  AA 6 VAL A  80  ILE A  84 -1  O  VAL A  81   N  TYR A  43
SHEET    4  AA 6 TYR A  51  SER A  57  1  O  GLY A  52   N  VAL A  80
SHEET    5  AA 6 ILE A 119  HIS A 129  1  N  ASP A 120   O  TYR A  51
SHEET    6  AA 6 ALA A 148  LEU A 152  1  O  ALA A 148   N  VAL A 126
SHEET    1  AB 3 THR A 168  ALA A 173  0
SHEET    2  AB 3 LYS A 198  LEU A 203  1  O  ALA A 199   N  ILE A 170
SHEET    3  AB 3 VAL A 252  SER A 257 -1  N  GLU A 253   O  GLU A 202
SSBOND   1 CYS A  241    CYS A  259                          1555   1555  2.05
CISPEP   1 CYS A  241    PRO A  242          1         5.94
CISPEP   2 CYS A  259    PRO A  260          1        15.50
CISPEP   3 CYS A  241    PRO A  242          2         3.05
CISPEP   4 CYS A  259    PRO A  260          2        15.42
CISPEP   5 CYS A  241    PRO A  242          3         5.77
CISPEP   6 CYS A  259    PRO A  260          3        12.45
CISPEP   7 CYS A  241    PRO A  242          4        10.07
CISPEP   8 CYS A  259    PRO A  260          4        16.88
CISPEP   9 CYS A  241    PRO A  242          5         5.73
CISPEP  10 CYS A  259    PRO A  260          5        12.94
CISPEP  11 CYS A  241    PRO A  242          6         7.85
CISPEP  12 CYS A  259    PRO A  260          6        16.57
CISPEP  13 CYS A  241    PRO A  242          7         4.83
CISPEP  14 CYS A  259    PRO A  260          7        16.27
CISPEP  15 CYS A  241    PRO A  242          8         5.02
CISPEP  16 CYS A  259    PRO A  260          8        16.77
CISPEP  17 CYS A  241    PRO A  242          9        11.69
CISPEP  18 CYS A  259    PRO A  260          9        14.59
CISPEP  19 CYS A  241    PRO A  242         10         9.59
CISPEP  20 CYS A  259    PRO A  260         10        11.77
CISPEP  21 CYS A  241    PRO A  242         11         6.59
CISPEP  22 CYS A  259    PRO A  260         11        13.21
CISPEP  23 CYS A  241    PRO A  242         12         7.52
CISPEP  24 CYS A  259    PRO A  260         12        19.71
CISPEP  25 CYS A  241    PRO A  242         13         5.07
CISPEP  26 CYS A  259    PRO A  260         13        14.36
CISPEP  27 CYS A  241    PRO A  242         14         5.42
CISPEP  28 CYS A  259    PRO A  260         14        15.72
CISPEP  29 CYS A  241    PRO A  242         15         7.38
CISPEP  30 CYS A  259    PRO A  260         15        15.64
CISPEP  31 CYS A  241    PRO A  242         16         6.32
CISPEP  32 CYS A  259    PRO A  260         16        12.96
CISPEP  33 CYS A  241    PRO A  242         17         4.97
CISPEP  34 CYS A  259    PRO A  260         17        14.48
CISPEP  35 CYS A  241    PRO A  242         18         8.24
CISPEP  36 CYS A  259    PRO A  260         18        14.82
CISPEP  37 CYS A  241    PRO A  242         19         6.37
CISPEP  38 CYS A  259    PRO A  260         19        14.95
CISPEP  39 CYS A  241    PRO A  242         20         7.42
CISPEP  40 CYS A  259    PRO A  260         20        14.91
CISPEP  41 CYS A  241    PRO A  242         21         5.12
CISPEP  42 CYS A  259    PRO A  260         21        14.99
CISPEP  43 CYS A  241    PRO A  242         22         3.84
CISPEP  44 CYS A  259    PRO A  260         22        16.51
CISPEP  45 CYS A  241    PRO A  242         23         6.34
CISPEP  46 CYS A  259    PRO A  260         23        15.09
CISPEP  47 CYS A  241    PRO A  242         24         8.25
CISPEP  48 CYS A  259    PRO A  260         24        14.15
CISPEP  49 CYS A  241    PRO A  242         25         6.50
CISPEP  50 CYS A  259    PRO A  260         25        16.14
CISPEP  51 CYS A  241    PRO A  242         26         5.17
CISPEP  52 CYS A  259    PRO A  260         26        16.34
CISPEP  53 CYS A  241    PRO A  242         27         6.97
CISPEP  54 CYS A  259    PRO A  260         27        11.14
CISPEP  55 CYS A  241    PRO A  242         28         8.24
CISPEP  56 CYS A  259    PRO A  260         28        15.55
CISPEP  57 CYS A  241    PRO A  242         29         5.15
CISPEP  58 CYS A  259    PRO A  260         29        17.62
CISPEP  59 CYS A  241    PRO A  242         30         6.12
CISPEP  60 CYS A  259    PRO A  260         30        16.34
CISPEP  61 CYS A  241    PRO A  242         31         5.30
CISPEP  62 CYS A  259    PRO A  260         31        14.50
CISPEP  63 CYS A  241    PRO A  242         32         5.80
CISPEP  64 CYS A  259    PRO A  260         32        13.60
CISPEP  65 CYS A  241    PRO A  242         33         6.58
CISPEP  66 CYS A  259    PRO A  260         33        13.46
CISPEP  67 CYS A  241    PRO A  242         34         6.03
CISPEP  68 CYS A  259    PRO A  260         34        10.12
CISPEP  69 CYS A  241    PRO A  242         35         8.39
CISPEP  70 CYS A  259    PRO A  260         35        20.07
CISPEP  71 CYS A  241    PRO A  242         36         5.61
CISPEP  72 CYS A  259    PRO A  260         36        15.65
CISPEP  73 CYS A  241    PRO A  242         37         5.19
CISPEP  74 CYS A  259    PRO A  260         37        14.03
CISPEP  75 CYS A  241    PRO A  242         38         9.73
CISPEP  76 CYS A  259    PRO A  260         38        13.09
CISPEP  77 CYS A  241    PRO A  242         39         6.47
CISPEP  78 CYS A  259    PRO A  260         39        16.77
CISPEP  79 CYS A  241    PRO A  242         40         6.83
CISPEP  80 CYS A  259    PRO A  260         40        15.55
CISPEP  81 CYS A  241    PRO A  242         41         7.86
CISPEP  82 CYS A  259    PRO A  260         41        16.42
CISPEP  83 CYS A  241    PRO A  242         42         7.28
CISPEP  84 CYS A  259    PRO A  260         42        17.16
CISPEP  85 CYS A  241    PRO A  242         43         7.05
CISPEP  86 CYS A  259    PRO A  260         43        10.39
CISPEP  87 CYS A  241    PRO A  242         44         8.25
CISPEP  88 CYS A  259    PRO A  260         44        18.73
CISPEP  89 CYS A  241    PRO A  242         45         7.70
CISPEP  90 CYS A  259    PRO A  260         45        14.04
CISPEP  91 CYS A  241    PRO A  242         46         7.51
CISPEP  92 CYS A  259    PRO A  260         46        14.91
CISPEP  93 CYS A  241    PRO A  242         47         5.45
CISPEP  94 CYS A  259    PRO A  260         47        14.81
CISPEP  95 CYS A  241    PRO A  242         48         8.44
CISPEP  96 CYS A  259    PRO A  260         48        17.57
CISPEP  97 CYS A  241    PRO A  242         49         1.97
CISPEP  98 CYS A  259    PRO A  260         49        14.06
CISPEP  99 CYS A  241    PRO A  242         50         5.29
CISPEP 100 CYS A  259    PRO A  260         50        12.60
CISPEP 101 CYS A  241    PRO A  242         51         5.17
CISPEP 102 CYS A  259    PRO A  260         51        15.41
CISPEP 103 CYS A  241    PRO A  242         52         4.76
CISPEP 104 CYS A  259    PRO A  260         52        15.05
CISPEP 105 CYS A  241    PRO A  242         53         6.69
CISPEP 106 CYS A  259    PRO A  260         53        14.13
CISPEP 107 CYS A  241    PRO A  242         54         7.10
CISPEP 108 CYS A  259    PRO A  260         54        15.86
CISPEP 109 CYS A  241    PRO A  242         55         6.47
CISPEP 110 CYS A  259    PRO A  260         55        13.02
CISPEP 111 CYS A  241    PRO A  242         56         6.41
CISPEP 112 CYS A  259    PRO A  260         56        13.48
CISPEP 113 CYS A  241    PRO A  242         57         6.03
CISPEP 114 CYS A  259    PRO A  260         57        18.39
CISPEP 115 CYS A  241    PRO A  242         58         5.83
CISPEP 116 CYS A  259    PRO A  260         58        12.71
CISPEP 117 CYS A  241    PRO A  242         59         6.55
CISPEP 118 CYS A  259    PRO A  260         59        15.41
CISPEP 119 CYS A  241    PRO A  242         60         6.66
CISPEP 120 CYS A  259    PRO A  260         60        17.07
CISPEP 121 CYS A  241    PRO A  242         61         6.72
CISPEP 122 CYS A  259    PRO A  260         61        14.19
CISPEP 123 CYS A  241    PRO A  242         62         5.32
CISPEP 124 CYS A  259    PRO A  260         62        13.23
CISPEP 125 CYS A  241    PRO A  242         63         6.75
CISPEP 126 CYS A  259    PRO A  260         63        12.51
CISPEP 127 CYS A  241    PRO A  242         64         4.89
CISPEP 128 CYS A  259    PRO A  260         64         9.00
CISPEP 129 CYS A  241    PRO A  242         65         2.99
CISPEP 130 CYS A  259    PRO A  260         65        15.60
CISPEP 131 CYS A  241    PRO A  242         66         5.69
CISPEP 132 CYS A  259    PRO A  260         66        15.74
CISPEP 133 CYS A  241    PRO A  242         67         8.03
CISPEP 134 CYS A  259    PRO A  260         67        13.92
CISPEP 135 CYS A  241    PRO A  242         68         4.93
CISPEP 136 CYS A  259    PRO A  260         68        15.13
CISPEP 137 CYS A  241    PRO A  242         69         6.08
CISPEP 138 CYS A  259    PRO A  260         69        14.26
CISPEP 139 CYS A  241    PRO A  242         70         6.12
CISPEP 140 CYS A  259    PRO A  260         70        18.11
CISPEP 141 CYS A  241    PRO A  242         71         5.77
CISPEP 142 CYS A  259    PRO A  260         71        12.98
CISPEP 143 CYS A  241    PRO A  242         72         6.55
CISPEP 144 CYS A  259    PRO A  260         72        11.04
CISPEP 145 CYS A  241    PRO A  242         73         5.47
CISPEP 146 CYS A  259    PRO A  260         73        15.31
CISPEP 147 CYS A  241    PRO A  242         74         4.73
CISPEP 148 CYS A  259    PRO A  260         74        16.71
CISPEP 149 CYS A  241    PRO A  242         75         4.89
CISPEP 150 CYS A  259    PRO A  260         75        14.36
CISPEP 151 CYS A  241    PRO A  242         76         8.98
CISPEP 152 CYS A  259    PRO A  260         76        13.71
CISPEP 153 CYS A  241    PRO A  242         77         6.44
CISPEP 154 CYS A  259    PRO A  260         77        11.11
SITE     1 AC1  5 VAL A  24  ARG A  46  ARG A 256  SER A 257
SITE     2 AC1  5 HOH A1160
CRYST1  117.900  117.900   36.440  90.00  90.00  90.00 I 41          8
ORIGX1      1.000000  0.000000  0.000000        0.00000
ORIGX2      0.000000  1.000000  0.000000        0.00000
ORIGX3      0.000000  0.000000  1.000000        0.00000
SCALE1      0.008482  0.000000  0.000000        0.00000
SCALE2      0.000000  0.008482  0.000000        0.00000
SCALE3      0.000000  0.000000  0.027442        0.00000
MODEL        1
TER    3981      PRO A 263
ENDMDL
MODEL        2
TER    3981      PRO A 263
ENDMDL
MODEL        3
TER    3981      PRO A 263
ENDMDL
MODEL        4
TER    3981      PRO A 263
ENDMDL
MODEL        5
TER    3981      PRO A 263
ENDMDL
MODEL        6
TER    3981      PRO A 263
ENDMDL
MODEL        7
TER    3981      PRO A 263
ENDMDL
MODEL        8
TER    3981      PRO A 263
ENDMDL
MODEL        9
TER    3981      PRO A 263
ENDMDL
MODEL       10
TER    3981      PRO A 263
ENDMDL
MODEL       11
TER    3981      PRO A 263
ENDMDL
MODEL       12
TER    3981      PRO A 263
ENDMDL
MODEL       13
TER    3981      PRO A 263
ENDMDL
MODEL       14
TER    3981      PRO A 263
ENDMDL
MODEL       15
TER    3981      PRO A 263
ENDMDL
MODEL       16
TER    3981      PRO A 263
ENDMDL
MODEL       17
TER    3981      PRO A 263
ENDMDL
MODEL       18
TER    3981      PRO A 263
ENDMDL
MODEL       19
TER    3981      PRO A 263
ENDMDL
MODEL       20
TER    3981      PRO A 263
ENDMDL
MODEL       21
TER    3981      PRO A 263
ENDMDL
MODEL       22
TER    3981      PRO A 263
ENDMDL
MODEL       23
TER    3981      PRO A 263
ENDMDL
MODEL       24
TER    3981      PRO A 263
ENDMDL
MODEL       25
TER    3981      PRO A 263
ENDMDL
MODEL       26
TER    3981      PRO A 263
ENDMDL
MODEL       27
TER    3981      PRO A 263
ENDMDL
MODEL       28
TER    3981      PRO A 263
ENDMDL
MODEL       29
TER    3981      PRO A 263
ENDMDL
MODEL       30
TER    3981      PRO A 263
ENDMDL
MODEL       31
TER    3981      PRO A 263
ENDMDL
MODEL       32
TER    3981      PRO A 263
ENDMDL
MODEL       33
TER    3981      PRO A 263
ENDMDL
MODEL       34
TER    3981      PRO A 263
ENDMDL
MODEL       35
TER    3981      PRO A 263
ENDMDL
MODEL       36
TER    3981      PRO A 263
ENDMDL
MODEL       37
TER    3981      PRO A 263
ENDMDL
MODEL       38
TER    3981      PRO A 263
ENDMDL
MODEL       39
TER    3981      PRO A 263
ENDMDL
MODEL       40
TER    3981      PRO A 263
ENDMDL
MODEL       41
TER    3981      PRO A 263
ENDMDL
MODEL       42
TER    3981      PRO A 263
ENDMDL
MODEL       43
TER    3981      PRO A 263
ENDMDL
MODEL       44
TER    3981      PRO A 263
ENDMDL
MODEL       45
TER    3981      PRO A 263
ENDMDL
MODEL       46
TER    3981      PRO A 263
ENDMDL
MODEL       47
TER    3981      PRO A 263
ENDMDL
MODEL       48
TER    3981      PRO A 263
ENDMDL
MODEL       49
TER    3981      PRO A 263
ENDMDL
MODEL       50
TER    3981      PRO A 263
ENDMDL
MODEL       51
TER    3981      PRO A 263
ENDMDL
MODEL       52
TER    3981      PRO A 263
ENDMDL
MODEL       53
TER    3981      PRO A 263
ENDMDL
MODEL       54
TER    3981      PRO A 263
ENDMDL
MODEL       55
TER    3981      PRO A 263
ENDMDL
MODEL       56
TER    3981      PRO A 263
ENDMDL
MODEL       57
TER    3981      PRO A 263
ENDMDL
MODEL       58
TER    3981      PRO A 263
ENDMDL
MODEL       59
TER    3981      PRO A 263
ENDMDL
MODEL       60
TER    3981      PRO A 263
ENDMDL
MODEL       61
TER    3981      PRO A 263
ENDMDL
MODEL       62
TER    3981      PRO A 263
ENDMDL
MODEL       63
TER    3981      PRO A 263
ENDMDL
MODEL       64
TER    3981      PRO A 263
ENDMDL
MODEL       65
TER    3981      PRO A 263
ENDMDL
MODEL       66
TER    3981      PRO A 263
ENDMDL
MODEL       67
TER    3981      PRO A 263
ENDMDL
MODEL       68
TER    3981      PRO A 263
ENDMDL
MODEL       69
TER    3981      PRO A 263
ENDMDL
MODEL       70
TER    3981      PRO A 263
ENDMDL
MODEL       71
TER    3981      PRO A 263
ENDMDL
MODEL       72
TER    3981      PRO A 263
ENDMDL
MODEL       73
TER    3981      PRO A 263
ENDMDL
MODEL       74
TER    3981      PRO A 263
ENDMDL
MODEL       75
TER    3981      PRO A 263
ENDMDL
MODEL       76
TER    3981      PRO A 263
ENDMDL
MODEL       77
TER    3981      PRO A 263
ENDMDL
MASTER      691    0    1    8    9    0    2    6 4084   77    7   25
END